iterations/neb0_image07_iter18_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 12:05:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.660 0.521- 76 1.61 78 1.68 43 1.69 74 1.73 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.102 0.541 0.824- 48 1.62 16 2.36 36 2.37 20 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.434- 43 1.66 6 2.35 27 2.36 38 2.39
27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.33 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.541 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 75 1.60 77 1.60 56 1.64 74 1.72
43 0.346 0.593 0.522- 26 1.66 11 1.69
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.116 0.602 0.776- 63 1.00 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.593 0.535- 66 0.98 5 1.65
52 0.616 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.080 0.627 0.709- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.749 0.649- 79 0.99
74 0.453 0.686 0.643- 42 1.72 11 1.73
75 0.797 0.679 0.720- 42 1.60
76 0.294 0.679 0.383- 11 1.61
77 0.544 0.681 0.878- 42 1.60
78 0.135 0.666 0.577- 11 1.68
79 0.435 0.788 0.662- 73 0.99
80 0.570 0.694 0.484- 11 2.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849114860 0.307694180 0.062747300
0.849721530 0.385275470 0.444487480
0.099032370 0.307448060 0.192482970
0.099158640 0.383477600 0.317572460
0.859087640 0.542289520 0.437627190
0.102826370 0.537592600 0.305949060
0.847299100 0.459007570 0.066394540
0.845468400 0.229781570 0.442105650
0.099289910 0.458557970 0.192113650
0.095261780 0.229028860 0.313861380
0.337814700 0.659815630 0.520837740
0.849651150 0.308056880 0.564963050
0.849325900 0.384412010 0.939105560
0.099317020 0.309120010 0.694322760
0.100237970 0.387554890 0.812798790
0.851031560 0.537275400 0.949627310
0.101605610 0.541447370 0.823746100
0.850999180 0.464259490 0.560861680
0.845499890 0.229020610 0.942529320
0.100435170 0.465579400 0.690541490
0.095617510 0.230138160 0.814981880
0.349139280 0.307706900 0.062876860
0.349795220 0.384731370 0.443554020
0.599195510 0.307892710 0.192427460
0.600268770 0.383977970 0.317823630
0.351382130 0.539868210 0.433603200
0.606861870 0.540754380 0.311556950
0.353106840 0.458834900 0.068268490
0.345226890 0.229463900 0.441943000
0.601505440 0.460664860 0.198327610
0.595411700 0.229398010 0.314027360
0.348747610 0.307724390 0.564853380
0.350748710 0.384500040 0.939650160
0.599136200 0.308438160 0.693336350
0.599946760 0.386528130 0.812107200
0.352266470 0.537004900 0.951725020
0.600102510 0.540500470 0.822253580
0.351071160 0.463215010 0.561797600
0.345600840 0.229029800 0.942664280
0.601105300 0.464774160 0.691016530
0.595475350 0.229772890 0.814820240
0.601357740 0.660274070 0.744803080
0.345621470 0.593272140 0.522105650
0.112670930 0.589594280 0.209856930
0.334441350 0.177998710 0.540585990
0.084163360 0.177295310 0.215971500
0.363227290 0.589306040 0.046462250
0.116381140 0.601871470 0.775925200
0.334383550 0.177496500 0.041065220
0.084570420 0.179489310 0.714111420
0.864128080 0.592526150 0.534813640
0.615574910 0.590984310 0.210343550
0.834223720 0.178418070 0.541003130
0.584576210 0.177742630 0.215900100
0.862274060 0.589925760 0.043623280
0.593940690 0.595709380 0.742697070
0.834453040 0.177492850 0.040934760
0.584341730 0.178934600 0.714467170
0.012848710 0.593963520 0.149784860
0.933427200 0.175170570 0.601215150
0.183179820 0.173784520 0.155833060
0.262903740 0.593853840 0.106495720
0.080124510 0.626837500 0.709247920
0.933433970 0.173950460 0.101114230
0.184076310 0.175777890 0.654278370
0.949807620 0.621287400 0.529911330
0.514545000 0.594825280 0.150604000
0.433476020 0.174670620 0.600873470
0.683556960 0.174169530 0.155739100
0.763236070 0.593958630 0.105011140
0.433433200 0.174035490 0.101197890
0.683693430 0.175487930 0.654411600
0.441925820 0.749392950 0.648511330
0.452609570 0.686493160 0.643249660
0.797158170 0.679199920 0.720274860
0.294043080 0.679166860 0.383194870
0.544367140 0.680789480 0.878277320
0.134628140 0.665747120 0.576552690
0.434863720 0.788182370 0.661765350
0.570483990 0.693743240 0.483747180
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84911486 0.30769418 0.06274730
0.84972153 0.38527547 0.44448748
0.09903237 0.30744806 0.19248297
0.09915864 0.38347760 0.31757246
0.85908764 0.54228952 0.43762719
0.10282637 0.53759260 0.30594906
0.84729910 0.45900757 0.06639454
0.84546840 0.22978157 0.44210565
0.09928991 0.45855797 0.19211365
0.09526178 0.22902886 0.31386138
0.33781470 0.65981563 0.52083774
0.84965115 0.30805688 0.56496305
0.84932590 0.38441201 0.93910556
0.09931702 0.30912001 0.69432276
0.10023797 0.38755489 0.81279879
0.85103156 0.53727540 0.94962731
0.10160561 0.54144737 0.82374610
0.85099918 0.46425949 0.56086168
0.84549989 0.22902061 0.94252932
0.10043517 0.46557940 0.69054149
0.09561751 0.23013816 0.81498188
0.34913928 0.30770690 0.06287686
0.34979522 0.38473137 0.44355402
0.59919551 0.30789271 0.19242746
0.60026877 0.38397797 0.31782363
0.35138213 0.53986821 0.43360320
0.60686187 0.54075438 0.31155695
0.35310684 0.45883490 0.06826849
0.34522689 0.22946390 0.44194300
0.60150544 0.46066486 0.19832761
0.59541170 0.22939801 0.31402736
0.34874761 0.30772439 0.56485338
0.35074871 0.38450004 0.93965016
0.59913620 0.30843816 0.69333635
0.59994676 0.38652813 0.81210720
0.35226647 0.53700490 0.95172502
0.60010251 0.54050047 0.82225358
0.35107116 0.46321501 0.56179760
0.34560084 0.22902980 0.94266428
0.60110530 0.46477416 0.69101653
0.59547535 0.22977289 0.81482024
0.60135774 0.66027407 0.74480308
0.34562147 0.59327214 0.52210565
0.11267093 0.58959428 0.20985693
0.33444135 0.17799871 0.54058599
0.08416336 0.17729531 0.21597150
0.36322729 0.58930604 0.04646225
0.11638114 0.60187147 0.77592520
0.33438355 0.17749650 0.04106522
0.08457042 0.17948931 0.71411142
0.86412808 0.59252615 0.53481364
0.61557491 0.59098431 0.21034355
0.83422372 0.17841807 0.54100313
0.58457621 0.17774263 0.21590010
0.86227406 0.58992576 0.04362328
0.59394069 0.59570938 0.74269707
0.83445304 0.17749285 0.04093476
0.58434173 0.17893460 0.71446717
0.01284871 0.59396352 0.14978486
0.93342720 0.17517057 0.60121515
0.18317982 0.17378452 0.15583306
0.26290374 0.59385384 0.10649572
0.08012451 0.62683750 0.70924792
0.93343397 0.17395046 0.10111423
0.18407631 0.17577789 0.65427837
0.94980762 0.62128740 0.52991133
0.51454500 0.59482528 0.15060400
0.43347602 0.17467062 0.60087347
0.68355696 0.17416953 0.15573910
0.76323607 0.59395863 0.10501114
0.43343320 0.17403549 0.10119789
0.68369343 0.17548793 0.65441160
0.44192582 0.74939295 0.64851133
0.45260957 0.68649316 0.64324966
0.79715817 0.67919992 0.72027486
0.29404308 0.67916686 0.38319487
0.54436714 0.68078948 0.87827732
0.13462814 0.66574712 0.57655269
0.43486372 0.78818237 0.66176535
0.57048399 0.69374324 0.48374718
position of ions in cartesian coordinates (Angst):
6.50685208 7.79272434 0.68000880
6.51150106 9.75756361 4.81702639
0.75889495 7.78649106 2.08598799
0.75986257 9.71203039 3.44161532
6.58327449 13.73413284 4.74267964
0.78796876 13.61517771 3.31564951
6.49293773 11.62491752 0.71953489
6.47890890 5.81949400 4.79121388
0.76086851 11.61353086 2.08198557
0.73000055 5.80043071 3.40139738
2.58870783 16.71062261 5.64445401
6.51096173 7.80191015 6.12265146
6.50846930 9.73569545 10.17733112
0.76107626 7.82883520 7.52455627
0.76813359 9.81529266 8.80851181
6.52153995 13.60714424 10.29135806
0.77861395 13.71280438 8.92715066
6.52129182 11.75792870 6.07820385
6.47915021 5.80022177 10.21443530
0.76964475 11.79135700 7.48357767
0.73272654 5.82852507 8.83217053
2.67548922 7.79304649 0.68141288
2.68051575 9.74378362 4.80691024
4.59169511 7.79775235 2.08538642
4.59991961 9.72470286 3.44433731
2.69267640 13.67281026 4.69907062
4.65044320 13.69525358 3.37642367
2.70589303 11.62054444 0.73984338
2.64550818 5.81144862 4.78945120
4.60939634 11.66689038 2.14932787
4.56269940 5.80977988 3.40319615
2.67248781 7.79348945 6.12146294
2.68782244 9.73792491 10.18323309
4.59124061 7.81156653 7.51386629
4.59745202 9.78928873 8.80101687
2.69945319 13.60029350 10.31409149
4.59864554 13.68882300 8.91097583
2.69029341 11.73147599 6.08834666
2.64837380 5.80045452 10.21589790
4.60633002 11.77096333 7.48872580
4.56318715 5.81927417 8.83041879
4.60826450 16.72223315 8.07162463
2.64853189 15.02532887 5.65819468
0.86340860 14.93218265 2.27427411
2.56285751 4.50803093 5.85847093
0.64495224 4.49021648 2.34053930
2.78344705 14.92488263 0.50352348
0.89184031 15.24311722 8.40890313
2.56241458 4.49531186 0.44503447
0.64807159 4.54578216 7.73901113
6.62189989 15.00643578 5.79591447
4.71721209 14.96738683 2.27954774
6.39273979 4.51865172 5.86299158
4.47966595 4.50154540 2.33976552
6.60769235 14.94057778 0.47275683
4.55142690 15.08705490 8.04880125
6.39449709 4.49521942 0.44362064
4.47786911 4.53173347 7.74286648
0.09846095 15.04283890 1.62325747
7.15294598 4.43640489 6.51552490
1.40372528 4.40130151 1.68880339
2.01465765 15.04006112 1.15412181
0.61400213 15.87541189 7.68630411
7.15299786 4.40550414 1.09580120
1.41059517 4.45178600 7.09058481
7.27847077 15.73484895 5.74278686
3.94300979 15.06466401 1.63213471
3.32177009 4.42374306 6.51182202
5.23816534 4.41105235 1.68778512
5.84875433 15.04271506 1.13803303
3.32144195 4.40765763 1.09670785
5.23921112 4.44444241 7.09202866
3.38652175 18.97927573 7.02808590
3.46839240 17.38626307 6.97106381
6.10870277 17.20155301 7.80580593
2.25328153 17.20071573 4.15278244
4.17153983 17.24181053 9.51811967
1.03166890 16.86084471 6.24825141
3.33240417 19.96166434 7.17172316
4.37167586 17.56988004 5.24249396
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099474E+04 (-0.1160035E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -37781.31193926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91799021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01829983
eigenvalues EBANDS = -528.43803633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.47367384 eV
energy without entropy = 2099.45537401 energy(sigma->0) = 2099.46757390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237917E+04 (-0.2152745E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -37781.31193926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91799021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00735156
eigenvalues EBANDS = -2766.32933424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.44327546 eV
energy without entropy = -138.43592390 energy(sigma->0) = -138.44082494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3255953E+03 (-0.3209178E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -37781.31193926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91799021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02999282
eigenvalues EBANDS = -3091.90194432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.03852680 eV
energy without entropy = -464.00853398 energy(sigma->0) = -464.02852919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1311645E+02 (-0.1306611E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -37781.31193926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91799021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03055978
eigenvalues EBANDS = -3105.01782477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.15497422 eV
energy without entropy = -477.12441443 energy(sigma->0) = -477.14478762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4677815E+00 (-0.4674871E+00)
number of electron 325.9999790 magnetization
augmentation part 12.2250146 magnetization
Broyden mixing:
rms(total) = 0.42723E+01 rms(broyden)= 0.42690E+01
rms(prec ) = 0.44656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -37781.31193926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91799021
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03059049
eigenvalues EBANDS = -3105.48557552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.62275567 eV
energy without entropy = -477.59216518 energy(sigma->0) = -477.61255884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2949469E+02 (-0.1476251E+02)
number of electron 325.9999823 magnetization
augmentation part 9.3339288 magnetization
Broyden mixing:
rms(total) = 0.27114E+01 rms(broyden)= 0.27088E+01
rms(prec ) = 0.27645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38186.94296639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34295760
PAW double counting = 19858.89522677 -19189.99580493
entropy T*S EENTRO = 0.02908409
eigenvalues EBANDS = -2690.53844388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.12806602 eV
energy without entropy = -448.15715011 energy(sigma->0) = -448.13776072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2573354E+01 (-0.2459196E+01)
number of electron 325.9999828 magnetization
augmentation part 8.9728849 magnetization
Broyden mixing:
rms(total) = 0.12249E+01 rms(broyden)= 0.12242E+01
rms(prec ) = 0.12554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38227.11063917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93069995
PAW double counting = 26698.15824023 -26028.99137088
entropy T*S EENTRO = -0.06932638
eigenvalues EBANDS = -2651.55419634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55471188 eV
energy without entropy = -445.48538550 energy(sigma->0) = -445.53160309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1562601E+00 (-0.7934244E+00)
number of electron 325.9999830 magnetization
augmentation part 8.9969848 magnetization
Broyden mixing:
rms(total) = 0.77752E+00 rms(broyden)= 0.77563E+00
rms(prec ) = 0.82761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
1.4338 1.1967 0.6361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38235.06102320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.24390380
PAW double counting = 30724.13080197 -30054.59445591
entropy T*S EENTRO = 0.00367319
eigenvalues EBANDS = -2646.51575258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71097202 eV
energy without entropy = -445.71464521 energy(sigma->0) = -445.71219642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1073140E+00 (-0.9805970E+00)
number of electron 325.9999821 magnetization
augmentation part 9.5128657 magnetization
Broyden mixing:
rms(total) = 0.81810E+00 rms(broyden)= 0.81159E+00
rms(prec ) = 0.92707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.2800 0.9428 0.9428 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38254.53669749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.79403223
PAW double counting = 32600.67634689 -31930.93642732
entropy T*S EENTRO = -0.02504232
eigenvalues EBANDS = -2628.87237877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81828606 eV
energy without entropy = -445.79324375 energy(sigma->0) = -445.80993863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.5127766E+00 (-0.1313383E+00)
number of electron 325.9999829 magnetization
augmentation part 9.0896382 magnetization
Broyden mixing:
rms(total) = 0.45696E+00 rms(broyden)= 0.44827E+00
rms(prec ) = 0.51007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.3998 1.0311 1.0311 0.8509 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38286.51681323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80706715
PAW double counting = 34659.95653492 -33990.51848208
entropy T*S EENTRO = 0.01860516
eigenvalues EBANDS = -2599.13430209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30550946 eV
energy without entropy = -445.32411461 energy(sigma->0) = -445.31171117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2907241E+00 (-0.9647855E-01)
number of electron 325.9999828 magnetization
augmentation part 9.1181385 magnetization
Broyden mixing:
rms(total) = 0.15633E+00 rms(broyden)= 0.15607E+00
rms(prec ) = 0.17326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.4004 1.2244 0.9227 0.9227 0.6478 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38295.51828121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39097057
PAW double counting = 34883.31759186 -34213.87859445
entropy T*S EENTRO = -0.02790810
eigenvalues EBANDS = -2590.38044471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01478532 eV
energy without entropy = -444.98687722 energy(sigma->0) = -445.00548262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8975506E-03 (-0.1571524E-01)
number of electron 325.9999827 magnetization
augmentation part 9.1787540 magnetization
Broyden mixing:
rms(total) = 0.77987E-01 rms(broyden)= 0.76481E-01
rms(prec ) = 0.81896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.3909 1.4104 0.8925 0.8925 0.5517 0.5517 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.09318895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35023494
PAW double counting = 34775.57247345 -34106.02307741
entropy T*S EENTRO = -0.04979675
eigenvalues EBANDS = -2591.85241377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01388777 eV
energy without entropy = -444.96409102 energy(sigma->0) = -444.99728886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4935760E-02 (-0.2726608E-02)
number of electron 325.9999827 magnetization
augmentation part 9.1650439 magnetization
Broyden mixing:
rms(total) = 0.59762E-01 rms(broyden)= 0.59700E-01
rms(prec ) = 0.64499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
2.3422 2.3422 0.8796 0.8796 0.7587 0.7587 0.6804 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.85929487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36281078
PAW double counting = 34713.43789498 -34043.87585503
entropy T*S EENTRO = -0.04000930
eigenvalues EBANDS = -2592.12625081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01882353 eV
energy without entropy = -444.97881423 energy(sigma->0) = -445.00548710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2478943E-01 (-0.6355656E-02)
number of electron 325.9999826 magnetization
augmentation part 9.2455361 magnetization
Broyden mixing:
rms(total) = 0.19711E+00 rms(broyden)= 0.19596E+00
rms(prec ) = 0.22409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.5265 2.5265 0.9549 0.9549 0.8462 0.8462 0.6647 0.3244 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.53005632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40442707
PAW double counting = 34560.64019650 -33891.00956959
entropy T*S EENTRO = -0.06760404
eigenvalues EBANDS = -2591.56288729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04361296 eV
energy without entropy = -444.97600892 energy(sigma->0) = -445.02107828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.2128086E-01 (-0.9002109E-02)
number of electron 325.9999827 magnetization
augmentation part 9.1609539 magnetization
Broyden mixing:
rms(total) = 0.70455E-01 rms(broyden)= 0.67276E-01
rms(prec ) = 0.76477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.7182 2.4633 1.0311 0.9076 0.9076 0.7251 0.7251 0.7432 0.3328 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.46806053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47303748
PAW double counting = 34528.32104683 -33858.69555874
entropy T*S EENTRO = -0.03267034
eigenvalues EBANDS = -2591.70200753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02233211 eV
energy without entropy = -444.98966177 energy(sigma->0) = -445.01144200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3837396E-02 (-0.5501413E-03)
number of electron 325.9999827 magnetization
augmentation part 9.1728974 magnetization
Broyden mixing:
rms(total) = 0.39960E-01 rms(broyden)= 0.39941E-01
rms(prec ) = 0.45043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
2.8775 2.5295 1.0019 0.9174 0.9174 0.7666 0.7666 0.6153 0.6153 0.3267
0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.73884078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48076772
PAW double counting = 34517.03919574 -33847.40965248
entropy T*S EENTRO = -0.03900902
eigenvalues EBANDS = -2591.44051140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02616951 eV
energy without entropy = -444.98716048 energy(sigma->0) = -445.01316650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5349804E-03 (-0.2749136E-03)
number of electron 325.9999827 magnetization
augmentation part 9.1901889 magnetization
Broyden mixing:
rms(total) = 0.11239E-01 rms(broyden)= 0.10581E-01
rms(prec ) = 0.13193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.7103 2.4780 1.1675 0.9726 0.9726 0.8439 0.8439 0.7834 0.7834 0.6424
0.3274 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.60554997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47482844
PAW double counting = 34482.78562731 -33813.14546956
entropy T*S EENTRO = -0.04701875
eigenvalues EBANDS = -2591.57100267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02670449 eV
energy without entropy = -444.97968574 energy(sigma->0) = -445.01103157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1836072E-02 (-0.1295570E-03)
number of electron 325.9999827 magnetization
augmentation part 9.1921642 magnetization
Broyden mixing:
rms(total) = 0.16372E-01 rms(broyden)= 0.16317E-01
rms(prec ) = 0.19103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.7893 2.3392 1.9216 0.9463 0.9463 0.8037 0.8037 0.8445 0.8445 0.6439
0.6439 0.3273 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.77557661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49309960
PAW double counting = 34503.27479469 -33833.64312915
entropy T*S EENTRO = -0.04821087
eigenvalues EBANDS = -2591.41139894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02854056 eV
energy without entropy = -444.98032969 energy(sigma->0) = -445.01247027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1834525E-02 (-0.4363522E-04)
number of electron 325.9999827 magnetization
augmentation part 9.1913082 magnetization
Broyden mixing:
rms(total) = 0.18659E-01 rms(broyden)= 0.18653E-01
rms(prec ) = 0.21341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.7546 2.3871 2.3871 1.0163 1.0163 0.9705 0.9705 0.8473 0.8473 0.7118
0.7118 0.5860 0.3273 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.78368072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50503438
PAW double counting = 34509.77306075 -33840.14547718
entropy T*S EENTRO = -0.04851216
eigenvalues EBANDS = -2591.41268086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03037508 eV
energy without entropy = -444.98186292 energy(sigma->0) = -445.01420436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1224653E-02 (-0.5340927E-04)
number of electron 325.9999827 magnetization
augmentation part 9.1858540 magnetization
Broyden mixing:
rms(total) = 0.35222E-02 rms(broyden)= 0.30945E-02
rms(prec ) = 0.40720E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
3.4243 2.4121 2.0420 1.2014 1.2014 1.0252 1.0252 0.8418 0.8418 0.7768
0.7768 0.6339 0.6339 0.3273 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.54023952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50397625
PAW double counting = 34509.79292267 -33840.16678487
entropy T*S EENTRO = -0.04518284
eigenvalues EBANDS = -2591.65817215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03159974 eV
energy without entropy = -444.98641690 energy(sigma->0) = -445.01653879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1473252E-02 (-0.3546293E-04)
number of electron 325.9999827 magnetization
augmentation part 9.1874667 magnetization
Broyden mixing:
rms(total) = 0.38869E-02 rms(broyden)= 0.38850E-02
rms(prec ) = 0.45997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
4.3331 2.5107 2.5107 1.1416 1.1416 1.0651 1.0651 1.0920 0.8287 0.8287
0.7450 0.7450 0.7199 0.5792 0.3273 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.33631160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50649323
PAW double counting = 34504.22453196 -33834.59675726
entropy T*S EENTRO = -0.04596404
eigenvalues EBANDS = -2591.86694600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03307299 eV
energy without entropy = -444.98710895 energy(sigma->0) = -445.01775164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8507197E-03 (-0.1589071E-04)
number of electron 325.9999827 magnetization
augmentation part 9.1891438 magnetization
Broyden mixing:
rms(total) = 0.84778E-02 rms(broyden)= 0.84643E-02
rms(prec ) = 0.96666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
5.0186 2.6564 2.4017 1.3925 1.3925 1.3035 1.0343 1.0343 0.8645 0.8645
0.8304 0.7579 0.7579 0.6198 0.6198 0.3273 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.23785246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50938887
PAW double counting = 34510.40752495 -33840.78109185
entropy T*S EENTRO = -0.04684948
eigenvalues EBANDS = -2591.96692446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03392371 eV
energy without entropy = -444.98707423 energy(sigma->0) = -445.01830721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2917274E-03 (-0.7217539E-05)
number of electron 325.9999827 magnetization
augmentation part 9.1865140 magnetization
Broyden mixing:
rms(total) = 0.20287E-02 rms(broyden)= 0.19438E-02
rms(prec ) = 0.21613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
6.2632 2.9636 2.4989 2.0452 1.1059 1.1059 1.0739 1.0739 0.8315 0.8315
0.9531 0.9531 0.7397 0.7397 0.6606 0.5946 0.3273 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38294.09157222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50899199
PAW double counting = 34513.30408990 -33843.67787778
entropy T*S EENTRO = -0.04555558
eigenvalues EBANDS = -2592.11417246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03421543 eV
energy without entropy = -444.98865986 energy(sigma->0) = -445.01903024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1931586E-03 (-0.4162185E-05)
number of electron 325.9999827 magnetization
augmentation part 9.1853450 magnetization
Broyden mixing:
rms(total) = 0.18641E-02 rms(broyden)= 0.18219E-02
rms(prec ) = 0.20484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
6.6949 2.9919 2.4871 2.0340 1.1504 1.1504 0.9150 0.9150 0.9231 0.9231
0.9870 0.9870 0.8952 0.7714 0.7714 0.7158 0.3273 0.5887 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.97156642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50805930
PAW double counting = 34515.70626111 -33846.08038571
entropy T*S EENTRO = -0.04501474
eigenvalues EBANDS = -2592.23364285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03440859 eV
energy without entropy = -444.98939385 energy(sigma->0) = -445.01940368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4149814E-04 (-0.1495397E-05)
number of electron 325.9999827 magnetization
augmentation part 9.1856268 magnetization
Broyden mixing:
rms(total) = 0.10584E-02 rms(broyden)= 0.10581E-02
rms(prec ) = 0.11661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
7.1357 3.0277 2.4192 2.4192 1.2930 1.2930 1.0765 1.0765 0.9843 0.9843
0.8470 0.8470 0.8716 0.8716 0.7530 0.7530 0.3273 0.3998 0.6860 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.92173757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50705760
PAW double counting = 34515.11912435 -33845.49323820
entropy T*S EENTRO = -0.04518006
eigenvalues EBANDS = -2592.28235693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03445009 eV
energy without entropy = -444.98927003 energy(sigma->0) = -445.01939007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4804138E-04 (-0.5195256E-06)
number of electron 325.9999827 magnetization
augmentation part 9.1856978 magnetization
Broyden mixing:
rms(total) = 0.98817E-03 rms(broyden)= 0.98808E-03
rms(prec ) = 0.11071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
7.4201 3.0964 2.3478 2.3478 1.6907 1.0477 1.0477 0.9534 0.9534 1.1235
1.1235 0.8568 0.8568 0.3273 0.3998 0.7531 0.7531 0.8248 0.8248 0.7021
0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.83844844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50523660
PAW double counting = 34513.84468338 -33844.21815504
entropy T*S EENTRO = -0.04515613
eigenvalues EBANDS = -2592.36453922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03449813 eV
energy without entropy = -444.98934200 energy(sigma->0) = -445.01944609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1741871E-04 (-0.2377784E-06)
number of electron 325.9999827 magnetization
augmentation part 9.1859970 magnetization
Broyden mixing:
rms(total) = 0.27633E-03 rms(broyden)= 0.26797E-03
rms(prec ) = 0.30175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
7.4907 3.1588 2.4354 2.4354 1.0706 1.0706 1.4549 1.4192 0.9987 0.9987
0.8549 0.8549 0.9789 0.9789 0.8762 0.8762 0.3273 0.7551 0.7551 0.3998
0.6887 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.80180222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50452642
PAW double counting = 34513.42234864 -33843.79570254
entropy T*S EENTRO = -0.04529015
eigenvalues EBANDS = -2592.40047642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03451555 eV
energy without entropy = -444.98922540 energy(sigma->0) = -445.01941884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1588016E-04 (-0.1684304E-06)
number of electron 325.9999827 magnetization
augmentation part 9.1860474 magnetization
Broyden mixing:
rms(total) = 0.10373E-03 rms(broyden)= 0.10142E-03
rms(prec ) = 0.13026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
7.6879 3.4031 2.5778 2.5778 1.6650 1.6650 1.0867 1.0867 1.2278 0.9771
0.9771 0.8547 0.8547 0.3273 0.8650 0.8650 0.8543 0.8543 0.7607 0.7607
0.3998 0.6874 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.76822023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50421735
PAW double counting = 34513.24931735 -33843.62257904
entropy T*S EENTRO = -0.04530412
eigenvalues EBANDS = -2592.43384346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03453143 eV
energy without entropy = -444.98922731 energy(sigma->0) = -445.01943006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1450754E-04 (-0.1716121E-06)
number of electron 325.9999827 magnetization
augmentation part 9.1861458 magnetization
Broyden mixing:
rms(total) = 0.33784E-03 rms(broyden)= 0.33639E-03
rms(prec ) = 0.37123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
7.7469 3.7586 2.7245 2.4582 2.0816 1.0809 1.0809 1.3159 1.3159 1.0667
1.0667 0.8636 0.8636 0.9112 0.9112 0.9195 0.9195 0.3273 0.3998 0.7529
0.7529 0.7917 0.6896 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.73051293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50394707
PAW double counting = 34513.08316118 -33843.45633369
entropy T*S EENTRO = -0.04535468
eigenvalues EBANDS = -2592.47133361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03454594 eV
energy without entropy = -444.98919126 energy(sigma->0) = -445.01942771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4767884E-05 (-0.4172603E-07)
number of electron 325.9999827 magnetization
augmentation part 9.1861458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.20000651
-Hartree energ DENC = -38293.71276441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50391265
PAW double counting = 34513.11445622 -33843.48763820
entropy T*S EENTRO = -0.04532992
eigenvalues EBANDS = -2592.48906776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03455071 eV
energy without entropy = -444.98922079 energy(sigma->0) = -445.01944073
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7377 2 -89.7628 3 -89.7365 4 -89.7443 5 -89.8906
6 -89.8599 7 -89.6004 8 -90.0870 9 -89.6150 10 -90.0793
11 -90.7994 12 -89.7119 13 -89.7505 14 -89.7321 15 -89.8204
16 -89.8874 17 -89.9236 18 -89.7271 19 -90.0716 20 -89.7534
21 -90.0841 22 -89.7376 23 -89.7791 24 -89.7397 25 -89.7304
26 -89.9449 27 -89.9017 28 -89.5949 29 -90.0892 30 -89.6196
31 -90.0832 32 -89.7154 33 -89.7580 34 -89.7203 35 -89.7952
36 -89.8771 37 -90.0795 38 -89.7571 39 -90.0719 40 -89.7814
41 -90.0832 42 -90.6733 43 -76.3979 44 -76.6797 45 -76.8680
46 -76.8691 47 -76.6112 48 -76.2964 49 -76.8701 50 -76.8725
51 -76.4136 52 -76.6760 53 -76.8633 54 -76.8698 55 -76.6591
56 -76.7219 57 -76.8710 58 -76.8637 59 -39.8758 60 -40.1764
61 -40.2054 62 -39.7663 63 -39.9287 64 -40.2027 65 -40.1782
66 -40.2317 67 -39.8036 68 -40.1850 69 -40.2030 70 -39.8051
71 -40.2049 72 -40.1718 73 -37.6823 74 -69.1966 75 -80.8736
76 -80.3496 77 -80.7013 78 -80.8133 79 -77.9073 80 -79.6653
E-fermi : -0.7641 XC(G=0): -5.5317 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2123 2.00000
2 -25.0474 2.00000
3 -24.7009 2.00000
4 -24.3847 2.00000
5 -22.9399 2.00000
6 -22.1159 2.00000
7 -21.6066 2.00000
8 -21.5633 2.00000
9 -21.4746 2.00000
10 -21.0770 2.00000
11 -21.0755 2.00000
12 -21.0742 2.00000
13 -21.0684 2.00000
14 -20.9005 2.00000
15 -20.8547 2.00000
16 -20.7848 2.00000
17 -20.6773 2.00000
18 -20.6372 2.00000
19 -20.5766 2.00000
20 -20.4219 2.00000
21 -20.3331 2.00000
22 -20.2827 2.00000
23 -15.7282 2.00000
24 -12.2587 2.00000
25 -11.5827 2.00000
26 -11.2652 2.00000
27 -11.1857 2.00000
28 -10.8910 2.00000
29 -10.8157 2.00000
30 -10.6329 2.00000
31 -10.5307 2.00000
32 -10.3896 2.00000
33 -10.3246 2.00000
34 -10.2360 2.00000
35 -10.1980 2.00000
36 -10.1360 2.00000
37 -10.0947 2.00000
38 -9.9914 2.00000
39 -9.9398 2.00000
40 -9.9346 2.00000
41 -9.6442 2.00000
42 -9.5967 2.00000
43 -9.5300 2.00000
44 -9.5111 2.00000
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46 -9.3331 2.00000
47 -9.2383 2.00000
48 -9.0543 2.00000
49 -8.9787 2.00000
50 -8.7849 2.00000
51 -8.7626 2.00000
52 -8.6261 2.00000
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55 -8.2696 2.00000
56 -8.0407 2.00000
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60 -7.6889 2.00000
61 -7.5882 2.00000
62 -7.5341 2.00000
63 -7.5071 2.00000
64 -7.4108 2.00000
65 -7.1520 2.00000
66 -7.0351 2.00000
67 -6.9999 2.00000
68 -6.9279 2.00000
69 -6.9216 2.00000
70 -6.8716 2.00000
71 -6.8195 2.00000
72 -6.7656 2.00000
73 -6.7433 2.00000
74 -6.6284 2.00000
75 -6.5627 2.00000
76 -6.4381 2.00000
77 -6.3214 2.00000
78 -6.2394 2.00000
79 -6.2011 2.00000
80 -6.1392 2.00000
81 -5.9347 2.00000
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84 -5.7167 2.00000
85 -5.6602 2.00000
86 -5.6113 2.00000
87 -5.6070 2.00000
88 -5.5505 2.00000
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90 -5.4632 2.00000
91 -5.4503 2.00000
92 -5.2505 2.00000
93 -5.2114 2.00000
94 -5.1501 2.00000
95 -5.0705 2.00000
96 -4.9969 2.00000
97 -4.9018 2.00000
98 -4.8934 2.00000
99 -4.8894 2.00000
100 -4.8471 2.00000
101 -4.7752 2.00000
102 -4.7191 2.00000
103 -4.6683 2.00000
104 -4.6164 2.00000
105 -4.6044 2.00000
106 -4.5546 2.00000
107 -4.5357 2.00000
108 -4.5227 2.00000
109 -4.4915 2.00000
110 -4.4172 2.00000
111 -4.3889 2.00000
112 -4.3565 2.00000
113 -4.3421 2.00000
114 -4.3204 2.00000
115 -4.2571 2.00000
116 -4.2552 2.00000
117 -4.1541 2.00000
118 -4.0649 2.00000
119 -4.0503 2.00000
120 -4.0040 2.00000
121 -3.9945 2.00000
122 -3.9497 2.00000
123 -3.8715 2.00000
124 -3.8144 2.00000
125 -3.6993 2.00000
126 -3.6305 2.00000
127 -3.6073 2.00000
128 -3.5929 2.00000
129 -3.5067 2.00000
130 -3.4534 2.00000
131 -3.4289 2.00000
132 -3.3864 2.00000
133 -3.3672 2.00000
134 -3.3298 2.00000
135 -3.3046 2.00000
136 -3.0884 2.00000
137 -3.0516 2.00000
138 -2.5401 2.00000
139 -2.5286 2.00000
140 -2.4911 2.00000
141 -2.3646 2.00000
142 -2.3055 2.00000
143 -2.2416 2.00000
144 -2.2233 2.00000
145 -2.2155 2.00000
146 -2.1959 2.00000
147 -2.1464 2.00000
148 -2.1329 2.00000
149 -2.1292 2.00000
150 -2.1107 2.00000
151 -2.0810 2.00000
152 -2.0626 2.00000
153 -1.9756 2.00000
154 -1.9261 2.00000
155 -1.8630 2.00000
156 -1.8455 2.00000
157 -1.7300 2.00000
158 -1.6554 2.00000
159 -1.5305 2.00000
160 -1.3426 2.00034
161 -1.0480 2.06205
162 -0.8537 1.68043
163 -0.7225 0.65640
164 -0.5392 -0.06735
165 0.4069 -0.00000
166 0.7371 -0.00000
167 0.7404 -0.00000
168 0.8019 -0.00000
169 0.8057 -0.00000
170 0.8089 -0.00000
171 0.9812 -0.00000
172 1.0073 -0.00000
173 1.0621 -0.00000
174 1.0885 -0.00000
175 1.1561 -0.00000
176 1.2962 -0.00000
177 1.3287 -0.00000
178 1.4715 -0.00000
179 1.6503 -0.00000
180 1.6969 -0.00000
181 1.8002 -0.00000
182 1.8141 -0.00000
183 2.1652 -0.00000
184 2.1776 -0.00000
185 2.2412 -0.00000
186 2.3273 -0.00000
187 2.3369 -0.00000
188 2.3774 -0.00000
189 2.4901 -0.00000
190 2.5255 -0.00000
191 2.5696 -0.00000
192 2.5797 -0.00000
193 2.6182 -0.00000
194 2.6450 -0.00000
195 2.6868 -0.00000
196 2.9050 -0.00000
197 2.9138 -0.00000
198 2.9746 -0.00000
199 3.0892 -0.00000
200 3.2115 -0.00000
201 3.2697 -0.00000
202 3.2876 -0.00000
203 3.3006 -0.00000
204 3.3169 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2096 2.00000
2 -25.0489 2.00000
3 -24.7006 2.00000
4 -24.3838 2.00000
5 -22.9392 2.00000
6 -22.1150 2.00000
7 -21.4501 2.00000
8 -21.4474 2.00000
9 -21.4168 2.00000
10 -21.4145 2.00000
11 -21.3115 2.00000
12 -21.2858 2.00000
13 -20.7830 2.00000
14 -20.7577 2.00000
15 -20.7554 2.00000
16 -20.7183 2.00000
17 -20.7153 2.00000
18 -20.6789 2.00000
19 -20.4932 2.00000
20 -20.4588 2.00000
21 -20.4036 2.00000
22 -20.3120 2.00000
23 -15.7271 2.00000
24 -11.7294 2.00000
25 -11.7261 2.00000
26 -11.1069 2.00000
27 -11.1023 2.00000
28 -10.8915 2.00000
29 -10.8463 2.00000
30 -10.7236 2.00000
31 -10.7202 2.00000
32 -10.6626 2.00000
33 -10.5732 2.00000
34 -10.4471 2.00000
35 -10.4342 2.00000
36 -10.2670 2.00000
37 -10.2021 2.00000
38 -10.1861 2.00000
39 -10.1771 2.00000
40 -9.7102 2.00000
41 -9.6427 2.00000
42 -9.6044 2.00000
43 -9.4889 2.00000
44 -9.4670 2.00000
45 -9.3604 2.00000
46 -9.2953 2.00000
47 -9.2853 2.00000
48 -9.2844 2.00000
49 -9.2425 2.00000
50 -8.6852 2.00000
51 -8.5826 2.00000
52 -8.5672 2.00000
53 -8.3556 2.00000
54 -8.3469 2.00000
55 -8.2791 2.00000
56 -8.1819 2.00000
57 -8.0172 2.00000
58 -7.8603 2.00000
59 -7.7005 2.00000
60 -7.4446 2.00000
61 -7.4328 2.00000
62 -7.3912 2.00000
63 -7.3414 2.00000
64 -7.2836 2.00000
65 -7.2154 2.00000
66 -7.1876 2.00000
67 -6.9684 2.00000
68 -6.8828 2.00000
69 -6.7752 2.00000
70 -6.7299 2.00000
71 -6.5665 2.00000
72 -6.5449 2.00000
73 -6.3679 2.00000
74 -6.2686 2.00000
75 -6.2614 2.00000
76 -6.0300 2.00000
77 -5.9460 2.00000
78 -5.8867 2.00000
79 -5.8620 2.00000
80 -5.8382 2.00000
81 -5.8007 2.00000
82 -5.7653 2.00000
83 -5.7061 2.00000
84 -5.6279 2.00000
85 -5.5915 2.00000
86 -5.5780 2.00000
87 -5.4369 2.00000
88 -5.3766 2.00000
89 -5.3571 2.00000
90 -5.3207 2.00000
91 -5.2803 2.00000
92 -5.2639 2.00000
93 -5.2540 2.00000
94 -5.1640 2.00000
95 -5.1290 2.00000
96 -5.0745 2.00000
97 -5.0625 2.00000
98 -4.9931 2.00000
99 -4.9137 2.00000
100 -4.9091 2.00000
101 -4.8709 2.00000
102 -4.8423 2.00000
103 -4.8198 2.00000
104 -4.8031 2.00000
105 -4.7679 2.00000
106 -4.6832 2.00000
107 -4.6136 2.00000
108 -4.5215 2.00000
109 -4.4776 2.00000
110 -4.4589 2.00000
111 -4.4235 2.00000
112 -4.4163 2.00000
113 -4.3890 2.00000
114 -4.3154 2.00000
115 -4.3014 2.00000
116 -4.2575 2.00000
117 -4.1982 2.00000
118 -4.1773 2.00000
119 -4.1136 2.00000
120 -4.0862 2.00000
121 -4.0317 2.00000
122 -3.9383 2.00000
123 -3.9172 2.00000
124 -3.8506 2.00000
125 -3.8120 2.00000
126 -3.7853 2.00000
127 -3.7477 2.00000
128 -3.7127 2.00000
129 -3.6821 2.00000
130 -3.5652 2.00000
131 -3.5400 2.00000
132 -3.4332 2.00000
133 -3.3227 2.00000
134 -3.2554 2.00000
135 -3.2501 2.00000
136 -3.2151 2.00000
137 -3.1627 2.00000
138 -3.1321 2.00000
139 -3.0003 2.00000
140 -2.9753 2.00000
141 -2.9571 2.00000
142 -2.9112 2.00000
143 -2.8122 2.00000
144 -2.7938 2.00000
145 -2.5644 2.00000
146 -2.4947 2.00000
147 -2.3300 2.00000
148 -2.2306 2.00000
149 -2.2226 2.00000
150 -2.1306 2.00000
151 -2.1209 2.00000
152 -2.1053 2.00000
153 -2.0871 2.00000
154 -2.0567 2.00000
155 -2.0289 2.00000
156 -1.9364 2.00000
157 -1.9257 2.00000
158 -1.8116 2.00000
159 -1.7729 2.00000
160 -1.7417 2.00000
161 -1.7357 2.00000
162 -1.5956 2.00000
163 -1.5867 2.00000
164 -0.7255 0.68009
165 0.4776 -0.00000
166 0.4951 -0.00000
167 0.9481 -0.00000
168 0.9550 -0.00000
169 1.6266 -0.00000
170 1.6666 -0.00000
171 1.7115 -0.00000
172 1.7193 -0.00000
173 1.7378 -0.00000
174 1.7648 -0.00000
175 1.8901 -0.00000
176 1.8949 -0.00000
177 2.0773 -0.00000
178 2.1019 -0.00000
179 2.2957 -0.00000
180 2.3100 -0.00000
181 2.3468 -0.00000
182 2.3651 -0.00000
183 2.4680 -0.00000
184 2.4754 -0.00000
185 2.4784 -0.00000
186 2.5058 -0.00000
187 2.5068 -0.00000
188 2.5138 -0.00000
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190 2.7089 -0.00000
191 2.7341 -0.00000
192 2.7769 -0.00000
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194 2.9467 -0.00000
195 3.4226 -0.00000
196 3.4361 -0.00000
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198 3.5372 -0.00000
199 3.5902 -0.00000
200 3.6019 -0.00000
201 3.6247 -0.00000
202 3.6373 -0.00000
203 3.7003 -0.00000
204 3.7701 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2117 2.00000
2 -25.0469 2.00000
3 -24.7005 2.00000
4 -24.3843 2.00000
5 -22.9394 2.00000
6 -22.1154 2.00000
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10 -21.0761 2.00000
11 -21.0756 2.00000
12 -21.0746 2.00000
13 -21.0686 2.00000
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106 -4.6149 2.00000
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120 -3.9164 2.00000
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128 -3.4300 2.00000
129 -3.3530 2.00000
130 -3.3293 2.00000
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135 -3.0501 2.00000
136 -3.0315 2.00000
137 -2.8705 2.00000
138 -2.8439 2.00000
139 -2.7363 2.00000
140 -2.6818 2.00000
141 -2.5956 2.00000
142 -2.5944 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29751.58868-35441.09967 29288.64532 140.59504 -10.02803 33.70349
Hartree 34169.79985-29091.61213 33215.45969 63.56912 4.62329 33.22305
E(xc) -1327.82626 -1329.11959 -1327.00136 0.33689 -0.10774 -0.13128
Local -68185.12946 60264.93634-66721.97419 -200.86173 -0.84011 -75.45532
n-local 893.58313 905.49773 910.42270 -0.21785 -0.41714 2.49811
augment -22.62226 -20.13661 -24.99360 -0.50904 0.28540 1.41374
Kinetic 4570.55600 4544.76530 4495.31807 -4.79107 6.57303 4.07756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4936648 -22.2119689 -19.5667153 -1.8786429 0.0886921 -0.6706398
in kB -4.1848387 -16.9201271 -14.9050862 -1.4310697 0.0675618 -0.5108647
external PRESSURE = -12.0033507 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.807E+00 -.467E+01 -.413E-05 0.194E-03 -.166E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 -.493E-04 0.922E-04 0.425E-04
0.403E+02 -.846E+02 -.284E+02 -.453E+02 0.856E+02 0.327E+02 0.501E+01 -.102E+01 -.436E+01 0.171E-03 -.252E-03 -.135E-03
0.243E+02 -.111E+03 0.184E+02 -.261E+02 0.115E+03 -.231E+02 0.197E+01 -.492E+01 0.525E+01 -.218E-03 -.148E-04 -.312E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.864E+00 -.470E+01 -.224E-04 0.954E-04 0.782E-05
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.887E+00 0.464E+01 -.104E-03 0.197E-03 0.879E-04
-.316E+02 -.118E+03 0.237E+02 0.367E+02 0.124E+03 -.241E+02 -.521E+01 -.607E+01 0.241E+00 0.133E-03 -.193E-03 -.626E-04
0.365E+02 -.827E+02 0.297E+02 -.416E+02 0.836E+02 -.340E+02 0.506E+01 -.896E+00 0.437E+01 -.220E-03 -.242E-03 -.185E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.465E-04 0.190E-03 -.501E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 -.550E-04 0.917E-04 0.441E-04
0.340E+02 -.840E+02 -.331E+02 -.389E+02 0.850E+02 0.375E+02 0.493E+01 -.922E+00 -.444E+01 0.147E-03 -.255E-03 -.139E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 -.237E-04 0.909E-04 0.568E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.840E+00 0.465E+01 -.118E-03 0.197E-03 0.985E-04
0.244E+01 -.619E+02 0.314E+01 -.219E+01 0.564E+02 -.381E+01 -.345E+00 0.626E+01 0.958E+00 -.891E-04 0.593E-03 0.984E-04
0.464E+02 -.540E+03 -.882E+02 -.526E+02 0.553E+03 0.920E+02 0.612E+01 -.131E+02 -.380E+01 -.651E-03 -.111E-02 0.692E-03
-.208E+03 -.797E+03 -.757E+02 0.252E+03 0.814E+03 0.676E+02 -.443E+02 -.161E+02 0.818E+01 0.928E-03 -.139E-02 0.671E-03
0.897E+02 -.798E+03 0.353E+03 -.987E+02 0.814E+03 -.396E+03 0.875E+01 -.159E+02 0.436E+02 -.865E-03 -.165E-02 -.549E-03
0.495E+02 -.798E+03 -.329E+03 -.632E+02 0.815E+03 0.372E+03 0.139E+02 -.171E+02 -.430E+02 0.587E-03 -.148E-02 0.104E-02
0.188E+03 -.750E+03 -.123E+02 -.220E+03 0.760E+03 0.237E+02 0.317E+02 -.968E+01 -.115E+02 -.972E-03 -.175E-02 -.611E-03
0.276E+02 -.844E+03 -.485E+02 -.300E+02 0.889E+03 0.550E+02 0.245E+01 -.453E+02 -.665E+01 -.226E-03 0.147E-02 0.270E-03
-.219E+03 -.798E+03 0.261E+03 0.236E+03 0.809E+03 -.269E+03 -.169E+02 -.111E+02 0.867E+01 0.838E-03 -.113E-02 -.274E-02
-----------------------------------------------------------------------------------------------
-.957E+02 0.541E+02 0.408E+02 -.853E-13 0.273E-11 0.171E-12 0.957E+02 -.540E+02 -.407E+02 -.183E-02 -.295E-01 -.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50685 7.79272 0.68001 0.000983 0.000738 -0.015971
6.51150 9.75756 4.81703 -0.002809 -0.005308 -0.003630
0.75889 7.78649 2.08599 -0.000019 -0.006399 0.018627
0.75986 9.71203 3.44162 -0.004437 0.001561 0.000110
6.58327 13.73413 4.74268 -0.062389 -0.052769 0.029221
0.78797 13.61518 3.31565 0.036292 -0.002041 0.029088
6.49294 11.62492 0.71953 0.016255 -0.018119 -0.023948
6.47891 5.81949 4.79121 0.002716 -0.000279 0.014275
0.76087 11.61353 2.08199 -0.000225 0.016080 0.019970
0.73000 5.80043 3.40140 0.003004 -0.001374 -0.015237
2.58871 16.71062 5.64445 0.396465 -0.268010 -0.061644
6.51096 7.80191 6.12265 0.000817 -0.006626 -0.013201
6.50847 9.73570 10.17733 0.007262 -0.000407 0.008585
0.76108 7.82884 7.52456 0.000945 -0.011658 0.017263
0.76813 9.81529 8.80851 -0.007451 -0.015985 0.013827
6.52154 13.60714 10.29136 0.007644 -0.028890 0.056839
0.77861 13.71280 8.92715 -0.016033 0.023967 -0.076484
6.52129 11.75793 6.07820 -0.001121 0.010307 -0.028506
6.47915 5.80022 10.21444 0.001248 0.002666 0.012332
0.76964 11.79136 7.48358 -0.003880 0.072886 0.086810
0.73273 5.82853 8.83217 0.002131 0.000191 -0.013748
2.67549 7.79305 0.68141 0.000967 -0.004424 -0.018287
2.68052 9.74378 4.80691 0.001085 0.033068 0.004074
4.59170 7.79775 2.08539 0.001351 -0.003716 0.024842
4.59992 9.72470 3.44434 0.003426 -0.030183 0.014937
2.69268 13.67281 4.69907 0.125847 0.323500 0.117710
4.65044 13.69525 3.37642 -0.030311 -0.050822 -0.033080
2.70589 11.62054 0.73984 -0.008173 0.009671 -0.027678
2.64551 5.81145 4.78945 0.001255 0.007286 0.016562
4.60940 11.66689 2.14933 0.023443 -0.052907 -0.058887
4.56270 5.80978 3.40320 0.001358 0.007545 -0.018504
2.67249 7.79349 6.12146 0.004545 0.002994 -0.022872
2.68782 9.73792 10.18323 -0.008948 0.007104 0.014316
4.59124 7.81157 7.51387 0.001667 0.001614 0.024403
4.59745 9.78929 8.80102 0.003692 -0.002491 -0.008425
2.69945 13.60029 10.31409 -0.054954 -0.036284 0.057986
4.59865 13.68882 8.91098 -0.026070 -0.159650 0.032013
2.69029 11.73148 6.08835 -0.015265 0.131753 -0.041532
2.64837 5.80045 10.21590 0.001717 0.001370 0.012133
4.60633 11.77096 7.48873 0.009607 -0.007443 0.062799
4.56319 5.81927 8.83042 0.001783 -0.005046 -0.016653
4.60826 16.72223 8.07162 -0.205232 0.113830 -0.106094
2.64853 15.02533 5.65819 0.346967 0.670381 -0.321048
0.86341 14.93218 2.27427 -0.021293 0.016167 -0.029196
2.56286 4.50803 5.85847 0.005062 0.004892 -0.000637
0.64495 4.49022 2.34054 0.002841 -0.000643 0.000639
2.78345 14.92488 0.50352 0.013787 -0.008217 0.013738
0.89184 15.24312 8.40890 -0.012699 0.763100 -0.542310
2.56241 4.49531 0.44503 0.002648 -0.002424 -0.001080
0.64807 4.54578 7.73901 0.002376 -0.002414 -0.001354
6.62190 15.00644 5.79591 0.009854 -0.024192 0.005281
4.71721 14.96739 2.27955 -0.037760 0.019427 0.032841
6.39274 4.51865 5.86299 0.004309 -0.002338 -0.001702
4.47967 4.50155 2.33977 0.003743 0.001064 0.001754
6.60769 14.94058 0.47276 -0.059776 -0.001723 0.037211
4.55143 15.08705 8.04880 0.151013 0.190130 0.068857
6.39450 4.49522 0.44362 0.003103 -0.001084 -0.001509
4.47787 4.53173 7.74287 0.004023 -0.004545 0.001551
0.09846 15.04284 1.62326 0.003000 -0.015607 0.008011
7.15295 4.43640 6.51552 -0.000399 0.001721 -0.001925
1.40373 4.40130 1.68880 -0.000794 0.000919 0.001328
2.01466 15.04006 1.15412 0.031803 -0.009972 -0.036535
0.61400 15.87541 7.68630 0.219047 -0.800355 0.603811
7.15300 4.40550 1.09580 -0.000533 -0.001132 -0.002138
1.41060 4.45179 7.09058 -0.001724 0.000112 0.001533
7.27847 15.73485 5.74279 -0.094618 0.007077 -0.144654
3.94301 15.06466 1.63213 0.016651 -0.028404 0.069765
3.32177 4.42374 6.51182 0.001353 0.003323 -0.003366
5.23817 4.41105 1.68779 -0.000828 0.001992 0.001629
5.84875 15.04272 1.13803 0.026099 0.017098 -0.032108
3.32144 4.40766 1.09671 -0.002081 0.000756 -0.000675
5.23921 4.44444 7.09203 -0.000710 -0.001734 0.001873
3.38652 18.97928 7.02809 -0.103670 0.812791 0.295119
3.46839 17.38626 6.97106 -0.142823 -0.035791 -0.006844
6.10870 17.20155 7.80581 -0.264960 -0.074848 0.048952
2.25328 17.20072 4.15278 -0.203440 -0.116980 0.121141
4.17154 17.24181 9.51812 0.165247 -0.127720 -0.049517
1.03167 16.86084 6.24825 0.053842 0.130239 -0.088962
3.33240 19.96166 7.17172 0.028718 -0.492724 -0.134303
4.37168 17.56988 5.24249 -0.357565 -0.885641 0.000487
-----------------------------------------------------------------------------------
total drift: 0.049710 0.026655 0.073409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0345507063 eV
energy without entropy= -444.9892207905 energy(sigma->0) = -445.01944073
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.166 1.792
6 0.709 0.930 0.153 1.793
7 0.726 0.939 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.602 0.878 0.436 1.916
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.922 0.152 1.788
17 0.704 0.914 0.183 1.801
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.705 0.913 0.164 1.782
27 0.710 0.918 0.151 1.779
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.934 0.058 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.713 0.921 0.152 1.786
37 0.706 0.914 0.168 1.787
38 0.725 0.920 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.625 0.948 0.482 2.055
43 1.239 2.946 0.005 4.190
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.233 2.963 0.007 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.944 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.238 2.970 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.136 0.005 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.023 2.035 0.007 3.066
75 1.474 3.747 0.006 5.227
76 1.475 3.747 0.006 5.228
77 1.475 3.745 0.006 5.226
78 1.471 3.752 0.004 5.227
79 1.471 3.738 0.006 5.215
80 1.493 3.625 0.003 5.121
--------------------------------------------------
tot 61.79 110.26 4.98 177.03
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 813.796
User time (sec): 811.944
System time (sec): 1.852
Elapsed time (sec): 813.916
Maximum memory used (kb): 1579908.
Average memory used (kb): N/A
Minor page faults: 176145
Major page faults: 0
Voluntary context switches: 8730